Structure of PDB 6dw4 Chain B Binding Site BS01

Receptor Information
>6dw4 Chain B (length=481) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASH
NRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCRNLGHGP
FSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPE
EDICFIKEQIVGPLELWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFAR
DCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNS
LHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEA
YTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKI
KREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHV
SFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQY
FVQWCADRNFTKPQDGDVIAPLITPQKKEWN
Ligand information
Ligand IDHF7
InChIInChI=1S/C11H18N5O12P3/c1-5-14-10(12)9-11(15-5)16(4-13-9)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,6-8,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKeyQIXLXEXDORUMBZ-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385Cc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1
OpenEye OEToolkits 2.0.6Cc1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385Cc1nc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1
ACDLabs 12.01c3(nc(c2c(n(C1CC(C(COP(=O)(O)OP(OP(O)(O)=O)(=O)O)O1)O)cn2)n3)N)C
FormulaC11 H18 N5 O12 P3
Name2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate);
Cladribine-TRIPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain6dw4 Chain D Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6dw4 The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		V156 F157 R372 H376 K377
Binding residue
(residue number reindexed from 1)		V44 F45 R254 H258 K259
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.5.-
External links
PDB RCSB:6dw4, PDBe:6dw4, PDBj:6dw4
PDBsum6dw4
PubMed30305425
UniProtQ9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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